A theoretical study on the basicity of carbonyl compounds in CCl4

Nelson Carrasco, Fernando González-Nilo, Marcos Caroli Rezende

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The basicity of 21 carbonyl compounds, measured in CCl4 in the presence of 4-fluorophenol as reference, was interpreted in terms of two theoretical descriptors, the global energy of protonation ΔE and the charge variation on the oxygen atom ΔqO, calculated with a hybrid DFT method (B3LYP/6-31G(d)).

Original languageEnglish
Pages (from-to)5141-5145
Number of pages5
JournalTetrahedron
Volume58
Issue number25
DOIs
Publication statusPublished - 17 Jun 2002

Keywords

  • Basicity
  • Carbonyl compounds
  • DFT calculations

ASJC Scopus subject areas

  • Biochemistry
  • Organic Chemistry
  • Drug Discovery

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